1-methyl-6-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 776731
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: n1c(C(=O)NC2CCN(Cc3sccc3)CC2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C16H20N4O2S/c1-19-15(21)5-4-14(18-19)16(22)17-12-6-8-20(9-7-12)11-13-3-2-10-23-13/h2-5,10,12H,6-9,11H2,1H3,(H,17,22)
• InChIKey: USSYZMZMEAVTCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: 1-methyl-6-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyridazine-3-carboxamide
• Synonyms: 1-methyl-6-oxo-N-[1-(2-thienylmethyl)piperidin-4-yl]-1,6-dihydropyridazine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.13
• LOG S: -3.04
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -1.9346325
• LogD (pH = 7.4): -0.18930897
• Log P: 0.9672667
• Molar Refractivity: 90.8015 cm^3
• Polarizability: 34.0838 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.72313
• H Acceptors: 4
• H Donor: 1